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La(Zr3Co4)2

Alexandria ALEX

Alex-ID: agm072919944 · Space group: P-1 (#2)

Basic Information

Formula
La(Zr3Co4)2
Alex-ID
agm072919944
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
250.27
ų
Cell a
5.1065
Å
Cell b
5.1044
Å
Cell c
9.7957
Å
α angle
89.51
°
β angle
99.74
°
γ angle
95.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Zr3Co4)2
La
1.00 · 6.7%
Zr
6.00 · 40.0%
Co
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
-0.2045
eV/atom
Corrected total energy
-116.2743
eV
Raw total energy
-116.2743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_745_spg2

Decomposition

La4Co ZrCo2 ZrCo

Computed at

2024-10-05 21:03:54.766045

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072919944).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm072919944
data_agm072919944
_cell_length_a     5.10647
_cell_length_b     5.10439
_cell_length_c     9.79569
_cell_angle_alpha  89.50786
_cell_angle_beta   99.74315
_cell_angle_gamma  95.98082
_cell_volume       250.26545
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.63267 0.26792 0.44656 1.00000
  Zr2 Zr 0.41454 0.20173 0.77655 1.00000
  Zr3 Zr 0.94446 0.56104 0.74389 1.00000
  Zr4 Zr 0.36733 0.73208 0.55344 1.00000
  Zr5 Zr 0.58546 0.79827 0.22345 1.00000
  Zr6 Zr 0.05554 0.43896 0.25611 1.00000
  Co1 Co 0.83273 0.04112 0.68582 1.00000
  Co2 Co 0.16727 0.95888 0.31418 1.00000
  Co3 Co 0.48714 0.72095 0.82451 1.00000
  Co4 Co 0.73627 0.48021 0.00115 1.00000
  Co5 Co 0.14151 0.22441 0.52687 1.00000
  Co6 Co 0.51286 0.27905 0.17549 1.00000
  Co7 Co 0.26373 0.51979 0.99885 1.00000
  Co8 Co 0.85849 0.77559 0.47313 1.00000
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